Grain boundary energy and structure of alpha-Fe < 110 > symmetric tilt boundary

For clarification of the grain boundary energy and its structure of alpha-F e[110] symmetric tilt boundaries, the atomic structure was obtained by mole cular dynamic method. The obtained results are summarized as follows. The grain boundary energy of [110] symmetric tilt boundary strongly depends on misorientation angle. There are two large energy cusps at the angles wh ich correspond to (112)Sigma 3 and (332)Sigma 11 symmetric tilt boundaries and are small cusps at (334)Sigma 17 and(114)Sigma 9 boundaries. It was fou nd that(112)Sigma 3 and(111)Sigma 3 boundaries are consist with the single structure unit, and (332)Sigma 11, (334)Sigma 17 and(114)Sigma 9 boundaries are consist with the structure units composed from two different structure units, one by one.